Second-order nonlinearities of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene
Yazarlar (6)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
A. Karakas
Selçuk Üniversitesi, Türkiye
Selçuk Üniversitesi, Türkiye
M. Taser Selçuk Üniversitesi, Türkiye
N. Wolska
Elkom Trade S.A., Polonya
Elkom Trade S.A., Polonya
A. K. Arof
Universiti Malaya, Malezya
Universiti Malaya, Malezya
B. Sahraoui Institut Des Sciences Et Technologies Moléculaires D'angers, Fransa
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Tebliğ/Bildiri
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Bildiri Dili | İngilizce |
| Bildiri Alt Türü | |||
| Bildiri Niteliği | Web of Science Kapsamındaki Kongre/Sempozyum | ||
| DOI Numarası | 10.1016/j.matpr.2016.01.003 | ||
| Kongre Adı | Materials Today: Proceedings | ||
| Kongre Tarihi | / | ||
| Basıldığı Ülke | Basıldığı Şehir | ||
| Bildiri Linki | https://doi.org/10.1016/j.matpr.2016.01.003 | ||
| UAK Araştırma Alanları |
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| Özet |
| Due to the connecting one π-conjugated group with the two backside donor and acceptor groups, anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene (1) might possess nonlinear optical (NLO) properties. To estimate the potential for second-order NLO behaviour; the electric dipole moments and dispersion-free dipole polarizabilities and first hyperpolarizabilities have been determined by density functional theory (DFT) at B3LYP/6-31++G(d, p) level. Quantum mechanical calculations using time-dependent Hartree-Fock (TDHF) procedure have been utilized to evaluate frequency-dependent second-order nonlinearities of 1. The one-photon absorption (OPA) characterization of 1 has been theoretically obtained by means of configuration interaction (CI) with 6-31G basis set. Our theoretical results on the maximum OPA wavelength, second-order susceptibilities and corresponding microscopic NLO responses are accorded with the previous experimental observations of the investigated compound. The highest occupied molecular orbitals, the lowest unoccupied molecular orbitals and the HOMO-LUMO band gaps for 1 have been also examined by DFT/B3LYP method. |
| Anahtar Kelimeler |
| Density functional theory | Dipole polarizability | First hyperpolarizability | NLO | One-photon absorption | Time-dependent Hartree-Fock |
Science Direct
Second-order nonlinearities of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene
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| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 4 |
| Google Scholar | 5 |